Gaussian 09 GINC-KIMIK2026 CBGUSER 000236141 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,11.2/rA:35ONN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11458.inp" -scrdir="/scratch/" chk=000236141.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 10 13 4 5 10 10 32 6 14 15 7 16 17 8 18 19 9 20 21 11 22 23 12 24 25 26 27 28 29 30 31 33 34 35 1.411 1.4419 1.494 1.4968 1.4147 1.2931 1.0107 1.5367 1.1172 1.1125 1.5377 1.1167 1.1113 1.5338 1.1096 1.106 1.534 1.1087 1.1073 1.527 1.1075 1.1087 1.5269 1.1078 1.1082 1.0957 1.0957 1.0965 1.096 1.0958 1.0963 1.0939 1.0983 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 4 4 5 10 2 2 2 6 6 14 2 2 2 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 11 11 22 7 7 7 12 12 24 1 1 2 8 8 8 26 26 27 9 9 9 29 29 30 1 1 1 33 33 34 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 5 10 10 32 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 33 34 35 34 35 35 117.5065 115.2197 115.7516 117.6987 120.4311 113.9631 107.7329 107.0487 109.9995 110.8463 106.9493 109.0264 109.6735 111.178 109.4219 110.7901 106.7149 110.9562 109.416 110.5537 109.7919 110.0449 105.9535 110.8341 109.6036 110.4156 110.2732 110.1228 105.4591 111.6068 110.0702 109.7072 109.6972 109.6021 106.0014 111.505 110.0395 109.9302 109.6715 109.6208 105.9201 108.1905 127.119 124.6009 111.711 111.1689 111.4998 107.4905 107.3781 107.3651 111.6813 111.1851 111.5944 107.426 107.3263 107.3948 110.3014 102.0765 110.6356 110.6639 112.0804 110.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 10 10 10 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 32 32 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 3 33 34 35 6 14 15 6 14 15 7 16 17 7 16 17 1 3 1 3 1 2 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -162.0385 14.621 -67.3489 175.0105 57.2338 -71.1843 166.4673 51.7465 71.7213 -50.6272 -165.348 -73.8782 166.3309 48.5508 143.9677 24.1769 -93.6033 -159.6996 23.5364 -17.7432 165.4927 -3.8373 172.3065 175.7535 -62.9516 53.3696 -63.1512 58.1437 174.4649 54.9193 176.2142 -67.4646 -176.89 -54.9465 60.8057 -56.9436 64.9999 -179.248 60.4479 -177.6086 -61.8565 179.9472 -58.0023 58.2683 58.8735 -179.076 -62.8054 -57.3738 64.6767 -179.0528 -179.6363 -57.7088 58.5758 58.8128 -179.2597 -62.9751 -57.1615 64.766 -178.9494 60.3055 -179.6219 -59.851 -61.9595 58.1131 177.8839 -177.9548 -57.8822 61.8887 60.3852 -179.6332 -59.7501 -61.7547 58.2269 178.11 -177.648 -57.6664 62.2167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 183 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6898 LenP2D= 22413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.26D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00276 0.00289 0.00312 0.00318 0.00373 0.00410 0.00436 0.00535 0.00878 0.01188 0.01682 0.02874 0.03505 0.03515 0.03525 0.03587 0.03997 0.04216 0.04769 0.04805 0.04827 0.04841 0.04946 0.05293 0.05465 0.05486 0.05488 0.05572 0.05579 0.08011 0.08194 0.08355 0.08384 0.09288 0.09687 0.09919 0.10591 0.12080 0.12178 0.12219 0.12241 0.12891 0.13052 0.14843 0.15944 0.15982 0.16000 0.16001 0.16003 0.16010 0.16032 0.16064 0.16372 0.20174 0.21902 0.21920 0.22002 0.22040 0.23528 0.24762 0.25233 0.26014 0.26252 0.28525 0.29014 0.29187 0.29299 0.29699 0.29998 0.31012 0.31942 0.32389 0.32426 0.32554 0.32649 0.32709 0.32751 0.32779 0.32849 0.32859 0.32983 0.33052 0.33858 0.33943 0.34082 0.34110 0.34152 0.34154 0.34183 0.34270 0.34334 0.36710 0.38854 0.40583 0.42267 0.45635 0.49154 0.67641 RFO step: Lambda=-1.02280736D-07. 1 2 3 0.00178254 0.00000201 0.00000000 0.00000241 0.00000205 0.00000205 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.71072 2.76656 2.79266 2.79088 2.61116 2.47937 1.94914 2.92181 2.08732 2.09433 2.92421 2.08528 2.09479 2.92003 2.09053 2.09700 2.92060 2.09146 2.09638 2.91788 2.09790 2.09561 2.91767 2.09718 2.09652 2.09094 2.08960 2.09016 2.09076 2.08931 2.09034 2.09222 2.07871 2.09307 2.02089 2.07366 2.06442 2.14510 2.01943 1.97752 1.88642 1.88213 1.90121 1.92308 1.89140 1.98020 1.90678 1.87711 1.90798 1.91271 1.87612 1.95672 1.88503 1.91532 1.91652 1.91376 1.87451 1.96199 1.89384 1.90963 1.91789 1.91146 1.86651 1.96702 1.91309 1.90264 1.91052 1.91040 1.85691 1.96628 1.91016 1.90750 1.91062 1.91070 1.85527 1.91787 2.22877 2.13655 1.93775 1.94687 1.93386 1.88192 1.87827 1.88250 1.93703 1.94664 1.93527 1.88185 1.87771 1.88265 1.94542 1.83036 1.94545 1.91681 1.91336 1.91074 3.06124 -0.07946 -1.01535 -3.08847 1.12880 -1.63311 2.54146 0.50016 1.51239 -0.59622 -2.63752 -1.57209 2.57753 0.54622 1.56540 -0.56817 -2.59947 3.06300 -0.07943 -0.07451 3.06624 -0.07757 3.06502 3.13794 -1.03150 1.00686 -1.04501 1.06873 3.10710 1.02764 3.14138 -1.10344 3.07727 -1.08110 0.94956 -1.07302 1.05180 3.08246 0.97902 3.10383 -1.14869 3.13117 -1.01964 1.00640 1.03568 -3.11514 -1.08910 -1.02005 1.11232 3.13836 3.13023 -1.02305 1.00212 1.01917 -3.13412 -1.10895 -1.02629 1.10362 3.12879 1.04985 -3.13387 -1.03633 -1.08396 1.01549 3.11304 -3.11295 -1.01349 1.08405 1.04834 -3.13612 -1.03758 -1.08130 1.01742 3.11596 -3.10854 -1.00982 1.08872 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00001 0.00007 0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 0.00010 0.00013 -0.00004 -0.00003 0.00004 -0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00004 0.00003 0.00002 0.00012 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00006 -0.00018 -0.00002 0.00015 0.00005 0.00011 -0.00011 0.00009 -0.00006 0.00001 -0.00004 -0.00004 0.00001 0.00023 -0.00003 -0.00012 -0.00005 -0.00002 -0.00008 0.00015 -0.00001 0.00004 -0.00008 -0.00004 0.00007 -0.00002 0.00001 0.00007 -0.00010 0.00004 0.00004 -0.00005 0.00004 -0.00003 -0.00004 0.00007 0.00000 0.00001 -0.00003 -0.00005 -0.00002 0.00008 -0.00004 -0.00004 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00004 0.00007 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00009 -0.00009 0.00003 -0.00001 0.00116 0.00153 -0.00167 -0.00154 -0.00156 -0.00007 0.00002 0.00008 -0.00080 -0.00072 -0.00066 0.00081 0.00086 0.00079 0.00158 0.00164 0.00157 0.00125 0.00091 0.00048 0.00014 0.00025 0.00067 -0.00018 -0.00026 -0.00032 -0.00029 -0.00038 -0.00044 -0.00037 -0.00045 -0.00052 0.00083 0.00087 0.00078 0.00080 0.00084 0.00075 0.00065 0.00069 0.00059 -0.00070 -0.00059 -0.00065 -0.00057 -0.00047 -0.00052 -0.00049 -0.00038 -0.00044 0.00006 0.00007 0.00006 -0.00001 0.00000 -0.00001 0.00006 0.00007 0.00006 0.00012 0.00011 0.00010 0.00002 0.00001 -0.00001 0.00006 0.00005 0.00004 -0.00019 -0.00019 -0.00017 -0.00022 -0.00022 -0.00020 -0.00016 -0.00016 -0.00014 0.00003 -0.00006 -0.00004 -0.00021 -0.00020 0.00001 0.00000 0.00001 0.00005 -0.00003 0.00013 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00007 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00015 0.00001 0.00014 0.00007 0.00000 0.00032 -0.00018 -0.00007 -0.00004 -0.00002 0.00017 0.00013 -0.00031 0.00007 -0.00012 0.00005 -0.00002 0.00001 -0.00008 0.00005 0.00004 0.00000 -0.00009 0.00014 0.00005 -0.00008 0.00000 -0.00002 0.00006 -0.00005 -0.00001 -0.00004 0.00004 0.00000 0.00011 -0.00003 -0.00018 -0.00004 0.00011 0.00002 -0.00004 0.00007 -0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00000 -0.00002 -0.00004 0.00001 0.00006 0.00007 -0.00004 -0.00001 -0.00009 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0.00021 -0.00009 -0.00013 -0.00003 -0.00006 0.00013 0.00015 -0.00008 0.00004 -0.00024 0.00000 -0.00003 -0.00008 0.00007 0.00004 0.00008 -0.00008 -0.00013 0.00021 0.00003 -0.00006 0.00007 -0.00012 0.00010 -0.00002 -0.00006 0.00000 0.00001 -0.00004 0.00018 -0.00003 -0.00017 -0.00007 0.00007 0.00000 0.00005 0.00002 -0.00007 0.00007 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00005 0.00006 0.00007 -0.00001 -0.00001 -0.00006 0.00001 0.00003 0.00016 -0.00014 0.00002 -0.00010 0.00162 0.00218 -0.00383 -0.00369 -0.00368 -0.00080 -0.00085 -0.00084 -0.00079 -0.00083 -0.00082 0.00122 0.00098 0.00095 0.00121 0.00096 0.00093 0.00185 0.00132 0.00187 0.00134 0.00102 0.00165 -0.00045 -0.00048 -0.00058 -0.00021 -0.00024 -0.00034 -0.00038 -0.00041 -0.00051 0.00061 0.00060 0.00058 0.00092 0.00090 0.00089 0.00080 0.00078 0.00077 -0.00067 -0.00061 -0.00070 -0.00057 -0.00052 -0.00060 -0.00054 -0.00049 -0.00058 0.00110 0.00112 0.00101 0.00096 0.00098 0.00087 0.00110 0.00112 0.00101 0.00005 0.00004 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00002 -0.00023 -0.00024 -0.00023 -0.00027 -0.00028 -0.00027 -0.00027 -0.00028 -0.00027 2.71075 2.76648 2.79271 2.79077 2.61109 2.47934 1.94912 2.92186 2.08736 2.09429 2.92431 2.08523 2.09480 2.92007 2.09057 2.09700 2.92066 2.09145 2.09639 2.91785 2.09788 2.09563 2.91769 2.09720 2.09649 2.09095 2.08962 2.09015 2.09075 2.08932 2.09037 2.09222 2.07873 2.09303 2.02096 2.07334 2.06443 2.14540 2.01956 1.97762 1.88662 1.88204 1.90108 1.92305 1.89134 1.98033 1.90693 1.87703 1.90802 1.91247 1.87612 1.95668 1.88495 1.91539 1.91656 1.91384 1.87443 1.96186 1.89405 1.90966 1.91783 1.91154 1.86639 1.96711 1.91307 1.90258 1.91052 1.91041 1.85687 1.96646 1.91014 1.90733 1.91055 1.91077 1.85527 1.91792 2.22879 2.13648 1.93782 1.94688 1.93385 1.88187 1.87826 1.88248 1.93698 1.94670 1.93534 1.88184 1.87769 1.88259 1.94542 1.83040 1.94562 1.91667 1.91338 1.91065 3.06285 -0.07728 -1.01918 -3.09217 1.12512 -1.63391 2.54061 0.49932 1.51161 -0.59706 -2.63835 -1.57087 2.57851 0.54717 1.56660 -0.56721 -2.59854 3.06485 -0.07811 -0.07264 3.06758 -0.07655 3.06667 3.13749 -1.03198 1.00629 -1.04522 1.06849 3.10676 1.02726 3.14097 -1.10395 3.07788 -1.08050 0.95015 -1.07210 1.05270 3.08335 0.97981 3.10462 -1.14792 3.13051 -1.02026 1.00569 1.03511 -3.11565 -1.08970 -1.02059 1.11183 3.13778 3.13134 -1.02193 1.00314 1.02013 -3.13314 -1.10807 -1.02518 1.10474 3.12980 1.04990 -3.13383 -1.03631 -1.08396 1.01549 3.11302 -3.11291 -1.01346 1.08407 1.04812 -3.13636 -1.03781 -1.08157 1.01714 3.11569 -3.10882 -1.01010 1.08845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.006262 0.001782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.896604e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 10 13 4 5 10 10 32 6 14 15 7 16 17 8 18 19 9 20 21 11 22 23 12 24 25 26 27 28 29 30 31 33 34 35 1.4345 1.464 1.4778 1.4769 1.3818 1.312 1.0314 1.5462 1.1046 1.1083 1.5474 1.1035 1.1085 1.5452 1.1063 1.1097 1.5455 1.1068 1.1094 1.5441 1.1102 1.1089 1.544 1.1098 1.1094 1.1065 1.1058 1.1061 1.1064 1.1056 1.1062 1.1072 1.1 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 4 4 5 10 2 2 2 6 6 14 2 2 2 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 11 11 22 7 7 7 12 12 24 1 1 2 8 8 8 26 26 27 9 9 9 29 29 30 1 1 1 33 33 34 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 5 10 10 32 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 33 34 35 34 35 35 115.7883 118.8121 118.2825 122.905 115.705 113.3035 108.0837 107.8383 108.9316 110.1845 108.3691 113.4569 109.2505 107.5507 109.3192 109.59 107.494 112.1116 108.0043 109.7395 109.8087 109.6503 107.4014 112.4136 108.5089 109.4139 109.8871 109.5187 106.9432 112.7017 109.612 109.0134 109.4646 109.4577 106.393 112.6597 109.4443 109.2917 109.4703 109.475 106.299 109.8859 127.6988 122.4153 111.0251 111.5472 110.802 107.8262 107.617 107.8592 110.9835 111.5344 110.8828 107.8221 107.5846 107.8678 111.4642 104.8721 111.4663 109.8249 109.6274 109.4775 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 10 10 10 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 32 32 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 3 33 34 35 6 14 15 6 14 15 7 16 17 7 16 17 1 3 1 3 1 2 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 175.3959 -4.5525 -58.1752 -176.9565 64.6755 -93.5704 145.6147 28.6569 86.6537 -34.1611 -151.1189 -90.0743 147.6816 31.2964 89.6906 -32.5535 -148.9387 175.4972 -4.5511 -4.2689 175.6828 -4.4447 175.6127 179.7908 -59.1005 57.6891 -59.8747 61.2339 178.0235 58.8792 179.9879 -63.2226 176.3145 -61.9424 54.406 -61.4795 60.2635 176.6119 56.0935 177.8365 -65.815 179.4031 -58.4211 57.6622 59.3401 -178.4841 -62.4008 -58.4443 63.7315 179.8149 179.3492 -58.6164 57.4174 58.3939 -179.5717 -63.5379 -58.8019 63.2326 179.2664 60.1522 -179.5577 -59.3773 -62.1066 58.1836 178.3639 -178.3588 -58.0686 62.1118 60.0656 -179.6865 -59.4491 -61.9542 58.2937 178.5311 -178.1063 -57.8584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,11.2/rA:35ONN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288750 0.000000 2.421775 2.398115 0.000000 3.641698 1.493969 2.854203 0.000000 2.583835 1.496769 3.703060 2.525440 0.000000 4.204407 2.541335 3.390624 1.536733 3.189640 0.000000 3.851117 2.470925 4.826740 3.128909 1.537696 4.067286 0.000000 5.703221 3.881119 4.563437 2.529876 4.530415 1.533842 5.102212 0.000000 4.745821 3.836698 6.147923 4.529840 2.528933 5.206452 1.533986 6.208149 0.000000 1.410965 1.414674 1.293093 2.463684 2.492004 3.152939 3.698577 4.554547 4.928776 0.000000 6.590691 5.070833 5.532687 3.892308 5.547403 2.531694 6.260903 1.527033 7.181314 5.573724 0.000000 6.088185 5.000590 7.336353 5.510092 3.890924 6.312616 2.530141 7.101618 1.526859 6.178960 8.144001 0.000000 1.441867 3.613137 2.882811 4.884163 4.008772 5.407757 5.191331 6.868597 6.013086 2.439057 7.686744 7.309773 0.000000 4.011583 2.120595 2.561988 1.117238 3.446563 2.187274 3.973243 2.807806 5.456741 2.651929 4.216821 6.336630 5.041357 0.000000 4.393585 2.108126 3.875791 1.112508 2.687508 2.194540 2.716496 2.752689 4.082323 3.362332 4.185404 4.823399 5.704770 1.791811 0.000000 2.050705 2.147703 3.875589 3.462737 1.116662 4.070129 2.180224 5.504515 2.746346 2.583364 6.431214 4.173171 3.343933 4.261017 3.752781 0.000000 3.167643 2.162668 4.161496 2.733420 1.111299 2.836869 2.193760 4.134697 2.793688 3.055822 4.913720 4.209309 4.577343 3.796021 2.908156 1.787662 0.000000 3.940015 2.823395 2.862956 2.174045 3.639973 1.109612 4.778732 2.176350 5.919528 2.902509 2.771888 7.140715 4.943583 2.504241 3.105530 4.299876 3.326444 0.000000 4.227359 2.767528 4.023746 2.185921 2.862868 1.106012 3.783221 2.176894 4.655473 3.488330 2.762492 5.841458 5.516319 3.108371 2.591306 3.706862 2.161956 1.768936 0.000000 3.874361 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8.079646 8.375782 7.231597 2.373091 0.000000 2.044496 4.346838 3.955592 5.719221 4.500107 6.448309 4.890720 7.906570 5.711956 3.340610 8.836862 6.540534 1.100005 5.862193 6.400312 3.843903 5.494226 6.047221 6.574829 4.168218 5.709851 8.425664 8.017697 6.536355 5.247818 8.981220 9.856819 8.594679 7.206737 7.286209 6.051369 3.602771 1.806068 0.000000 2.134686 4.063113 2.909582 5.168216 4.724942 6.015513 5.056273 7.301140 6.234689 2.794408 8.331209 6.974322 1.107603 4.974948 5.938426 4.454305 5.756391 5.554538 6.442166 4.276344 5.577378 7.877352 7.171413 7.049475 6.076587 8.692324 9.257377 8.051506 7.400272 7.891805 6.469253 2.304921 1.810083 1.802580 0.000000 0.7526491 0.3940621 0.2748697 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6842 LenP2D= 22105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.16D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -577.803760722532 -577.851287453436 -0.047526730904 -578.087617403364 -0.236329949928 -578.042464942077 0.045152461287 -578.171401592377 -0.128936650300 -578.177163345414 -0.005761753036 -578.177357086284 -0.000193740870 -578.177406639835 -0.000049553551 -578.177408730091 -0.000002090256 -578.177400463080 0.000008267011 -578.177400695433 -0.000000232354 -578.177400657901 0.000000037532 -578.177400713436 -0.000000055535 -578.177400718273 -0.000000004837 -578.177400718384 -0.000000000111 -578.177400718408 -0.000000000024 -578.177400718401 0.000000000007 -578.177400718 17 5.754654174482e+02 -3.032420303533e+03 1.035433440459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.21935840e-01 2.27056462e-01 5.56749221e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005422594 -0.005839734 0.002453630 0.012655500 0.010778840 0.018882144 0.012777575 -0.015050446 -0.012802215 -0.006391632 0.005536406 -0.012627560 -0.007493454 0.003645784 -0.008384725 -0.000150187 0.004286505 -0.000391059 0.000262995 0.000848524 0.003021482 0.000200064 0.000055385 -0.001819411 -0.000118856 -0.000776451 0.000793245 -0.009720596 -0.013233109 -0.004719631 0.005217289 -0.002126875 -0.000380114 -0.004430608 -0.003904220 0.001654185 -0.005969977 -0.003458529 0.006135518 -0.003102896 -0.003035678 0.007383733 0.002610448 0.002977186 0.002280050 0.008633666 -0.005948411 -0.007081702 0.000834424 -0.001047727 -0.001105601 -0.000589966 -0.000534915 -0.002524652 -0.000472897 -0.003026617 0.000404652 -0.000046143 0.001575831 0.002209599 -0.000567844 -0.002386319 0.001475800 -0.001101505 -0.001158252 -0.000081481 -0.000481108 0.000739552 0.000030959 0.001186892 -0.000391254 0.000503455 0.000072381 0.001205989 -0.000368499 -0.003452391 -0.003444363 0.005079487 0.005597403 -0.003776652 -0.001824349 0.001582238 0.005925641 0.001681774 0.004941904 -0.003925729 -0.002450491 -0.004646032 -0.003983135 0.003240705 -0.002881207 0.003623494 -0.004580255 -0.002364541 0.013949351 0.005881654 0.004514292 0.008258066 0.002582593 -0.000999657 0.007067192 0.001049150 -0.000682980 0.006574665 -0.005602071 0.018882144 0.005464146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.189318180232 -578.189361234062 -0.000043053830 -578.189360328272 0.000000905790 -578.189609035066 -0.000248706794 -578.189609165454 -0.000000130388 -578.189609146653 0.000000018801 -578.189609191251 -0.000000044598 -578.189609196277 -0.000000005025 -578.189609196492 -0.000000000215 -578.189609196518 -0.000000000026 -578.189609197 10 5.751592276943e+02 -3.014703570893e+03 1.026765762137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788002 -14.008920 -13.951009 -10.000474 -9.951350 -9.920381 -9.913405 -9.889353 -9.883300 -9.882887 -9.879219 -9.876026 -9.873758 -0.968988 -0.856665 -0.781160 -0.713477 -0.703056 -0.661219 -0.652090 -0.623239 -0.574154 -0.566369 -0.516778 -0.510305 -0.483913 -0.472891 -0.439637 -0.414347 -0.409663 -0.406733 -0.396092 -0.386932 -0.381759 -0.368579 -0.357863 -0.349093 -0.341426 -0.331207 -0.320769 -0.308028 -0.299383 -0.294476 -0.293088 -0.288237 -0.284947 -0.279091 -0.274882 -0.268542 -0.221345 -0.198792 -0.168520 0.022487 0.043525 0.074895 0.088529 0.092268 0.096785 0.100702 0.108194 0.116882 0.120435 0.138409 0.142974 0.146336 0.158008 0.162079 0.165120 0.167045 0.171141 0.173750 0.179638 0.181383 0.184878 0.186203 0.191813 0.194119 0.201915 0.205201 0.215100 0.222572 0.230845 0.234819 0.243571 0.245415 0.255733 0.264832 0.274751 0.276721 0.281939 0.285501 0.301080 0.308096 0.319784 0.320862 0.323915 0.329696 0.339664 0.361843 0.366538 0.370369 0.379427 0.385590 0.394036 0.426429 0.430190 0.433670 0.454121 0.458767 0.470607 0.475588 0.485079 0.496878 0.506873 0.551006 0.555354 0.598504 0.612917 0.621614 0.692462 0.745356 0.781492 0.797989 0.819374 0.830191 0.843855 0.853405 0.870997 0.889798 0.929973 0.944636 0.961732 0.963682 0.981975 1.005235 1.017024 1.026840 1.041085 1.042888 1.047916 1.070929 1.077943 1.091115 1.093785 1.110114 1.115841 1.131972 1.150901 1.156979 1.181709 1.201114 1.208728 1.216655 1.248344 1.322296 1.344855 1.397080 1.465345 1.547865 1.567927 1.727676 22.397878 22.495853 22.511007 22.521569 22.590574 22.608574 22.649022 22.657505 22.679562 22.694358 31.525054 31.567001 41.534703 29.116834 22.046521 22.047680 15.960165 15.958581 15.958458 15.958353 15.959083 15.957725 15.959084 15.957759 15.957720 15.957773 2.430541 1.988418 2.001187 1.364809 1.387920 1.532247 1.482226 1.551857 1.485780 1.511296 1.260151 1.309324 1.664413 1.403928 1.310612 1.170099 1.022555 1.008146 1.195729 1.129282 1.415154 1.029578 1.159217 1.052970 1.150633 1.180275 1.244447 1.616667 1.400442 1.277296 1.303522 1.384146 1.261910 1.213317 1.057336 1.055954 2.077929 1.894860 1.797706 2.086232 1.924643 1.267089 1.069630 1.145331 1.051325 1.281712 1.266547 1.014841 1.267200 1.385201 1.028903 1.282219 1.260426 1.072294 1.143628 1.296095 1.271990 1.252978 1.363120 0.873014 1.212969 0.941262 1.456990 1.407903 1.183321 1.319013 1.457045 1.153215 1.377624 1.207504 1.564039 1.435782 1.566128 1.517206 1.331529 1.230861 1.321910 1.555431 1.781491 1.676801 1.348580 1.420441 1.412094 1.507407 1.749340 1.764921 1.762998 1.483068 1.847382 1.598068 1.760329 2.222015 2.204368 2.110895 1.834354 1.984361 1.783134 2.302446 2.494083 2.478890 1.945833 2.796228 1.809380 1.789734 2.181596 2.308736 2.395340 2.498225 2.527169 2.485587 2.627240 2.620788 2.784263 2.938411 3.032248 2.871112 3.027184 2.938376 2.954398 2.947343 2.974740 2.971377 2.910364 2.691365 2.645844 2.573870 2.554320 2.618169 2.740963 2.583943 2.644892 2.589306 2.670160 2.627046 2.714851 2.586698 2.789914 2.538414 2.648212 2.626033 2.803538 2.693691 2.925999 3.403271 3.716051 3.444198 3.212776 5.319913 57.397635 57.408142 57.404241 57.407991 57.402637 57.406699 57.387087 57.383562 57.374828 57.379544 80.070031 80.070064 105.844171 5.751592276943D+02 PT2237.400S 2017-12-16T13:42:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.301715 -0.131351 -0.399314 -0.383864 -0.370228 -0.359030 -0.351606 -0.342445 -0.349278 0.206920 -0.710056 -0.706693 -0.528156 0.246410 0.194831 0.258578 0.192328 0.232829 0.186875 0.209925 0.190494 0.189882 0.202868 0.193283 0.197204 0.212294 0.217998 0.217635 0.213579 0.218048 0.215816 0.247413 0.221095 0.237505 0.229926 0.00000 -9.92038 -9.91340 -9.88935 -9.88330 -9.88289 -9.87922 -9.87603 -9.87376 -0.96899 -0.85667 -0.78116 -0.71348 -0.70306 -0.66122 -0.65209 -0.62324 -0.57415 -0.56637 -0.51678 -0.51030 -0.48391 -0.47289 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13237 0.85935 0.94649 0.89485 1.10967 1.03384 1.27566 0.33852 0.23607 0.46926 1.15910 0.83121 0.81333 0.68691 1.01622 0.93986 1.14482 0.18179 0.02040 0.32701 1.15969 0.83052 0.87262 0.77216 1.04093 0.93587 0.97742 0.37240 0.07593 0.38897 1.17433 0.81419 0.73437 0.64204 0.81003 0.91544 0.90366 0.05254 0.16822 0.16725 1.17433 0.81420 0.73329 0.64311 0.85585 0.88697 0.88790 0.09119 0.12735 0.15599 1.17431 0.81423 0.72713 0.60321 0.85493 0.92378 0.87759 0.04150 0.19185 0.13654 1.17432 0.81423 0.72777 0.60043 0.87323 0.90200 0.87888 0.08352 0.15665 0.13597 1.17430 0.81431 0.72412 0.60742 0.85788 0.90578 0.88705 0.05502 0.16851 0.14322 1.17430 0.81431 0.72401 0.60728 0.87352 0.89332 0.88403 0.08759 0.13890 0.13963 1.17454 0.81437 0.79354 0.17360 0.79117 0.87631 0.81966 0.13581 0.02315 0.18826 1.17427 0.81436 0.72509 0.68515 0.88514 0.91792 0.89533 0.17035 0.23783 0.19260 1.17426 0.81437 0.72505 0.68523 0.89015 0.91275 0.89596 0.18119 0.22449 0.19189 1.17435 0.81434 0.74709 0.67175 0.96378 0.70491 0.96541 0.22911 0.05976 0.19988 0.50952 0.24837 0.51604 0.28741 0.51226 0.25559 0.51516 0.28644 0.51061 0.25148 0.51357 0.30777 0.51219 0.26611 0.51322 0.29932 0.51426 0.29916 0.51356 0.28492 0.51401 0.29547 0.51377 0.29026 0.51118 0.28038 0.51151 0.27536 0.51072 0.27355 0.51094 0.27793 0.51140 0.27391 0.51080 0.27624 0.50313 0.25553 0.51059 0.26168 0.51277 0.24751 0.51162 0.26658 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.296081 -0.120647 -0.426496 -0.382061 -0.370175 -0.345059 -0.346992 -0.337614 -0.336898 0.209590 -0.698049 -0.695336 -0.530386 0.242112 0.196554 0.232152 0.198391 0.237902 0.178662 0.221706 0.187462 0.186574 0.201521 0.190521 0.195969 0.208435 0.213134 0.215739 0.211138 0.214691 0.212962 0.241340 0.227728 0.239713 0.221801 0.00000 -6.89795322e-01 1.22027997e-01 3.16501447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7533 0.3102 0.8045 1.9538 -84.0829 -71.3214 -84.1538 -6.5130 -0.3128 1.7887 -4.2302 8.5313 -4.3011 -6.5130 -0.3128 1.7887 -3.6216 70.8302 4.9250 -20.2668 9.3437 3.1497 -0.4874 4.8017 5.4568 2.9569 -3634.3494 -1565.1685 -277.4326 -87.4046 -67.8640 -130.1499 -14.7241 -34.5700 -17.0305 -884.6083 -652.7932 -337.1885 0.9834 -15.4041 -27.8505 0 -578.1896092 8.5E-9 2.144E-5 -3.1450308,6.3428209,-3.1977901,-4.842241,-0.2325497,1.3298373 C01 [X(C10H22N2O1)] -0.6897953 0.122028 0.3165014 @ 0.000044352 0.000026792 0.000057138 -0.000043217 0.000060545 0.000067383 -0.000056273 -0.000029484 0.000017400 0.000003621 -0.000022043 0.000016951 0.000049389 0.000001742 -0.000006888 0.000018961 -0.000024386 -0.000026779 -0.000009433 -0.000005507 0.000015934 0.000011451 0.000000616 0.000028819 -0.000025707 -0.000000599 -0.000027783 -0.000002589 0.000016097 -0.000080850 -0.000021849 0.000000920 -0.000013107 0.000017442 -0.000013194 0.000016461 0.000020938 -0.000057460 -0.000010001 0.000019515 -0.000007427 -0.000010342 -0.000001889 0.000013355 0.000001485 -0.000004110 -0.000022405 -0.000012396 -0.000006346 0.000002390 -0.000017710 -0.000008596 0.000009706 0.000009835 -0.000004927 0.000007399 0.000010076 0.000001941 -0.000010059 -0.000011563 0.000006768 0.000013423 -0.000019598 0.000002101 0.000003918 -0.000000428 -0.000001708 0.000003642 -0.000005706 0.000001385 -0.000008984 -0.000001044 0.000009185 0.000007957 -0.000014842 0.000006890 -0.000008612 0.000010504 0.000013034 -0.000005237 0.000004046 0.000000701 0.000002181 0.000007814 0.000003531 0.000000085 -0.000014057 -0.000014104 -0.000006807 -0.000012782 -0.000012858 0.000007802 -0.000015091 0.000019518 -0.000000824 0.000021828 -0.000010462 0.000000736 0.000015414 -0.000020729 0.000020806 -0.000013240 -0.000005926 0.000022919 0.000013117 164.11979999999994 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,11.2/rA:35ONN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000236141 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,11.2/rA:35ONN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12191.inp" -scrdir="/scratch/" chk=000236141-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000042 0.087377 0.029228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.919967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.5889403592 174 400 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,11.2/rA:35ONN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305499 0.000000 2.465937 2.361002 0.000000 3.690224 1.477813 2.793660 0.000000 2.675954 1.476870 3.720232 2.543379 0.000000 4.525654 2.526336 3.373698 1.546155 3.430278 0.000000 3.303679 2.528848 4.561895 3.400715 1.547425 4.620288 0.000000 5.969725 3.890338 4.496846 2.564544 4.764414 1.545215 5.753622 0.000000 4.445316 3.894067 6.011828 4.721533 2.570392 5.749506 1.545518 6.844247 0.000000 1.434451 1.381767 1.312028 2.455256 2.511498 3.290277 3.380607 4.649562 4.767223 0.000000 7.012704 5.097392 5.512159 3.946764 5.891042 2.571666 7.042038 1.544074 8.023099 5.748883 0.000000 5.483141 5.099048 7.051348 5.836120 3.950619 7.022117 2.571200 7.998292 1.543964 5.868728 9.272685 0.000000 1.463998 3.646800 2.888790 4.904218 4.132724 5.609315 4.678395 7.014588 5.743699 2.455233 7.955148 6.656854 0.000000 3.923260 2.101753 2.460208 1.104563 3.381260 2.172286 3.997989 2.796535 5.442191 2.568315 4.228913 6.391718 4.941011 0.000000 4.360263 2.101339 3.807279 1.108270 2.605342 2.191202 3.106850 2.809484 4.274730 3.309478 4.252453 5.275591 5.685638 1.794401 0.000000 2.332960 2.115049 3.939184 3.399897 1.103481 4.051927 2.177619 5.505729 2.822034 2.666220 6.473951 4.249157 3.665924 4.201229 3.644189 0.000000 3.684567 2.096976 4.407489 2.611940 1.108517 3.149893 2.184859 4.351067 2.785553 3.335604 5.362053 4.234111 5.118058 3.642425 2.433252 1.783788 0.000000 4.291914 2.756219 2.846687 2.161428 3.858022 1.106262 5.156686 2.184052 6.356455 3.049499 2.816134 7.665629 5.145250 2.487386 3.087530 4.258049 3.786506 0.000000 4.704079 2.774071 4.071601 2.186538 3.220551 1.109682 4.536559 2.184563 5.423310 3.704879 2.807980 6.802818 5.867963 3.091774 2.549391 3.717819 2.659876 1.785910 0.000000 2.827701 2.789770 4.342475 3.860962 2.169511 5.180523 1.106755 6.373034 2.185692 3.192336 7.696649 2.809506 4.028588 4.232759 3.775543 2.495320 3.088296 5.544853 5.239220 0.000000 3.993214 2.747797 4.724139 3.151525 2.183208 4.496447 1.109359 5.387291 2.182889 3.732585 6.780658 2.808024 5.357553 3.619237 2.588483 3.091666 2.554265 5.175128 4.558138 1.780786 0.000000 6.417673 4.176384 5.194905 2.797454 4.808454 2.184427 5.597333 1.110161 6.556447 5.161672 2.181520 7.612052 7.593651 3.136610 2.584911 5.671166 4.254402 3.099935 2.543046 6.335225 5.089617 0.000000 6.119945 4.163741 4.305473 2.781549 5.253064 2.175772 6.111633 1.108949 7.345482 4.713346 2.180528 8.393628 7.048246 2.555841 3.122621 6.032523 5.029917 2.525106 3.095095 6.592685 5.653580 1.776831 0.000000 5.121254 4.161381 6.450357 4.741271 2.803071 5.573331 2.182239 6.543413 1.109779 5.243641 7.627113 2.181213 6.495117 5.586773 4.149461 3.168243 2.559507 6.303114 5.103002 3.099543 2.535116 6.138701 7.164309 0.000000 4.277993 4.189206 6.178097 5.238766 2.791038 6.136921 2.180007 7.374194 1.109433 4.875501 8.449482 2.181016 5.454641 6.002364 4.975337 2.588994 3.089156 6.609216 5.717062 2.538855 3.096794 7.202469 7.925052 1.775820 0.000000 7.179692 5.271628 6.007692 4.278513 5.819531 2.841067 7.032496 2.198724 7.836768 6.043389 1.106480 9.149685 8.189642 4.801430 4.482576 6.320990 5.135291 3.186355 2.624942 7.783024 6.862111 2.547835 3.107600 7.331238 8.196624 0.000000 8.007602 6.030344 6.387649 4.763729 6.830932 3.536504 7.879028 2.204775 8.850381 6.698869 1.105770 10.025483 8.947903 4.917965 4.940177 7.484100 6.274382 3.829140 3.826450 8.552170 7.505255 2.530072 2.528642 8.409001 9.352795 1.787774 0.000000 6.910204 5.258023 5.250274 4.264394 6.190447 2.831400 7.446693 2.195587 8.507678 5.659880 1.106068 9.809025 7.680977 4.438103 4.810685 6.645693 5.794203 2.624817 3.163013 7.991200 7.288455 3.106403 2.543610 8.210188 8.838171 1.785632 1.787815 0.000000 5.964397 5.257008 7.205267 5.741869 4.279988 6.986931 2.839012 7.783909 2.198026 6.124083 9.119404 1.106381 7.188975 6.210793 5.033177 4.817163 4.472606 7.724959 6.859249 3.173406 2.623345 7.288907 8.113107 2.545959 3.107604 9.060039 9.777405 9.734915 0.000000 6.363660 6.032679 8.049422 6.772510 4.768839 7.858846 3.536015 8.825534 2.204397 6.828818 10.029313 1.105615 7.506138 7.400231 6.177440 4.944545 4.916246 8.525811 7.526306 3.825138 3.824964 8.390491 9.297597 2.530292 2.527450 9.812097 10.778570 10.598496 1.787522 0.000000 5.249027 5.274151 6.955371 6.156191 4.268240 7.442324 2.832545 8.493540 2.196586 5.804737 9.817299 1.106162 6.254463 6.583328 5.731989 4.452528 4.794322 7.973454 7.326575 2.619048 3.166885 8.205549 8.790672 3.106862 2.547024 9.774024 10.600389 10.268760 1.785260 1.787865 0.000000 2.645790 3.261393 1.031442 3.820010 4.501262 4.355615 5.249577 5.442606 6.669483 1.989780 6.369953 7.639682 2.504948 3.416909 4.812674 4.554942 5.282726 3.710788 5.027612 4.850311 5.491029 6.187810 5.178022 7.212625 6.740223 6.889517 7.230150 5.991147 7.854388 8.635410 7.414552 0.000000 2.134316 3.986687 2.873512 5.113808 4.615630 5.528320 5.431175 6.917612 6.501728 2.746323 7.676541 7.548001 1.107155 5.157225 6.022679 4.099436 5.472165 4.877596 5.777778 4.926724 6.095847 7.624706 6.963227 7.142140 6.177639 7.907058 8.684784 7.265381 8.079646 8.375781 7.231596 2.373091 0.000000 2.044496 4.346839 3.955592 5.719221 4.500108 6.448309 4.890720 7.906570 5.711957 3.340610 8.836862 6.540535 1.100005 5.862193 6.400312 3.843904 5.494227 6.047221 6.574829 4.168219 5.709852 8.425665 8.017697 6.536355 5.247818 8.981220 9.856820 8.594679 7.206737 7.286209 6.051369 3.602771 1.806067 0.000000 2.134685 4.063113 2.909582 5.168216 4.724942 6.015513 5.056273 7.301140 6.234689 2.794408 8.331210 6.974322 1.107603 4.974947 5.938426 4.454305 5.756390 5.554537 6.442165 4.276343 5.577378 7.877353 7.171413 7.049475 6.076587 8.692324 9.257377 8.051506 7.400271 7.891804 6.469252 2.304922 1.810083 1.802579 0.000000 C10H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,11.2/rA:35ONN2CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7526491 0.3940620 0.2748697 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6842 LenP2D= 22105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.16D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -577.826198520766 -577.859968535219 -0.033770014453 -578.090813947345 -0.230845412126 -578.030609130760 0.060204816585 -578.179310482453 -0.148701351693 -578.188969995698 -0.009659513245 -578.189334003400 -0.000364007702 -578.189403261438 -0.000069258038 -578.189406834053 -0.000003572615 -578.189570213418 -0.000163379365 -578.189570341543 -0.000000128125 -578.189570347197 -0.000000005655 -578.189570364923 -0.000000017726 -578.189570367329 -0.000000002406 -578.189570367556 -0.000000000227 -578.189570367579 -0.000000000023 -578.189570367579 0.000000000000 -578.189570368 17 5.751593901762e+02 -3.014703810086e+03 1.026765909184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597675. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.42D+02 6.56D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 5.41D+01 2.92D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 1.18D-01 4.52D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 1.66D-05 5.24D-04. 42 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 7.64D-10 2.31D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 3.62D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.998 -0.489 139.858 -5.328 -2.642 101.470 204.732 8.295 219.514 -21.268 -11.496 170.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1684.400S 2017-12-16T13:53:19.000+01:00 -18.78800 -14.00892 -13.95101 -10.00047 -9.95135 -9.92038 -9.91340 -9.88935 -9.88329 -9.88288 -9.87922 -9.87602 -9.87376 -0.96899 -0.85666 -0.78116 -0.71347 -0.70305 -0.66122 -0.65209 -0.62324 -0.57415 -0.56637 -0.51678 -0.51030 -0.48391 -0.47289 -0.43964 -0.41435 -0.40966 -0.40673 -0.39609 -0.38693 -0.38176 -0.36858 -0.35786 -0.34909 -0.34142 -0.33120 -0.32077 -0.30803 -0.29938 -0.29447 -0.29309 -0.28824 -0.28495 -0.27909 -0.27488 -0.26854 -0.22134 -0.19879 -0.16852 0.02249 0.04353 0.07490 0.08854 0.09228 0.09679 0.10070 0.10820 0.11689 0.12044 0.13841 0.14297 0.14634 0.15802 0.16208 0.16512 0.16705 0.17115 0.17375 0.17964 0.18139 0.18489 0.18621 0.19181 0.19412 0.20192 0.20520 0.21510 0.22257 0.23085 0.23482 0.24358 0.24542 0.25574 0.26484 0.27476 0.27673 0.28194 0.28551 0.30109 0.30810 0.31980 0.32087 0.32392 0.32971 0.33968 0.36185 0.36654 0.37036 0.37942 0.38560 0.39404 0.42643 0.43019 0.43367 0.45414 0.45877 0.47062 0.47560 0.48509 0.49688 0.50687 0.55102 0.55536 0.59852 0.61292 0.62162 0.69247 0.74536 0.78150 0.79800 0.81937 0.83019 0.84386 0.85341 0.87100 0.88980 0.92998 0.94464 0.96174 0.96368 0.98197 1.00524 1.01703 1.02684 1.04108 1.04289 1.04792 1.07093 1.07794 1.09111 1.09378 1.11011 1.11584 1.13197 1.15091 1.15698 1.18171 1.20112 1.20873 1.21666 1.24834 1.32230 1.34486 1.39709 1.46535 1.54786 1.56793 1.72768 22.39788 22.49586 22.51101 22.52157 22.59058 22.60858 22.64903 22.65751 22.67957 22.69437 31.52506 31.56700 41.53471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.296082 -0.120731 -0.426483 -0.382054 -0.370126 -0.344991 -0.346913 -0.337538 -0.336825 0.209563 -0.698071 -0.695352 -0.530370 0.242103 0.196566 0.232133 0.198385 0.237873 0.178652 0.221688 0.187434 0.186547 0.201497 0.190498 0.195939 0.208436 0.213136 0.215739 0.211131 0.214688 0.212961 0.241337 0.227718 0.239715 0.221801 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.296082 -0.120731 -0.185146 0.056615 0.060391 0.071533 0.062208 0.050506 0.049612 0.209563 -0.060761 -0.056572 0.158864 0.00000 -6.76799640e-01 1.66635637e-01 3.23957082e-01 1.45998160e+02 -4.88896271e-01 1.39857603e+02 -5.32767740e+00 -2.64198292e+00 1.01470404e+02 -10.8562 -4.5403 -0.0002 0.0005 0.0009 4.1364 25.3717 39.7441 51.2532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1916 39.5354 51.1810 58.8742 66.8534 70.1666 102.7073 108.0280 115.5887 149.8704 189.7197 212.4001 227.2673 229.4357 242.4964 267.0536 322.9662 367.7534 385.5047 392.5777 441.1646 566.5343 592.1455 625.2313 664.4347 734.0185 735.2897 756.0649 787.5378 790.6137 891.3686 898.9816 906.4042 923.9801 934.6302 1009.8244 1014.1381 1033.2988 1068.5002 1072.6562 1074.9511 1106.6884 1111.1193 1112.6100 1114.2031 1145.9636 1168.7738 1205.6061 1215.9073 1253.7880 1264.0944 1268.2332 1276.1328 1286.1546 1291.4617 1314.6764 1339.3292 1344.0128 1361.2392 1369.2768 1383.2980 1389.0378 1389.7253 1433.4996 1446.3765 1462.0840 1466.3346 1467.1246 1469.2890 1475.0881 1475.5184 1476.5845 1476.6692 1478.0127 1486.6764 1487.3034 1654.1532 2960.5169 2960.7721 2961.3436 2971.1430 2972.3047 2973.0456 2974.7333 2982.2780 2988.6203 3005.0918 3008.5868 3039.7554 3041.9884 3048.9146 3064.4610 3067.5700 3070.0380 3071.3533 3072.5402 3074.4385 3123.2854 3449.8470 3.6679 2.5901 3.4081 1.6541 2.0501 3.1047 3.2681 2.4050 2.3821 3.1952 1.1029 2.4053 1.3421 1.1160 2.3965 3.3867 3.5448 3.1911 2.5713 2.6885 3.5360 3.2709 4.0318 1.1623 8.7062 1.0799 1.0775 3.9280 1.2396 1.2188 2.2263 1.7276 2.0375 1.2216 1.3027 3.8683 3.2614 3.3095 2.2373 2.4122 2.1839 1.6316 2.1683 1.6450 1.7146 1.4527 2.2231 1.9125 1.5809 1.7643 1.2966 1.2811 1.3360 1.1074 1.0943 1.3812 1.4584 1.4725 1.3652 1.3538 1.8377 1.2182 1.2162 1.2336 1.0797 1.0537 1.0755 1.0844 1.0969 1.0601 1.0554 1.0442 1.0506 1.0761 1.0788 1.0813 5.9315 1.0586 1.0588 1.0333 1.0576 1.0418 1.0416 1.0562 1.0653 1.0653 1.0973 1.0964 1.0980 1.0967 1.1039 1.1023 1.1005 1.1000 1.0995 1.1010 1.1019 1.0990 1.0769 0.0014 0.0024 0.0053 0.0034 0.0054 0.0090 0.0203 0.0165 0.0188 0.0423 0.0234 0.0639 0.0408 0.0346 0.0830 0.1423 0.2179 0.2543 0.2251 0.2441 0.4055 0.6185 0.8329 0.2677 2.2645 0.3428 0.3432 1.3230 0.4530 0.4489 1.0422 0.8226 0.9863 0.6145 0.6705 2.3241 1.9763 2.0819 1.5050 1.6353 1.4868 1.1774 1.5772 1.1998 1.2541 1.1240 1.7892 1.6378 1.3771 1.6341 1.2207 1.2140 1.2819 1.0793 1.0753 1.4065 1.5413 1.5671 1.4905 1.4955 2.0718 1.3849 1.3839 1.4936 1.3308 1.3271 1.3625 1.3753 1.3952 1.3590 1.3538 1.3413 1.3498 1.3851 1.4049 1.4093 9.5625 5.4666 5.4687 5.3391 5.5010 5.4227 5.4242 5.5066 5.5824 5.6060 5.8384 5.8472 5.9776 5.9794 6.0459 6.0987 6.1013 6.1086 6.1107 6.1240 6.1367 6.3165 7.5511 0.0110 0.2332 2.1597 0.0490 1.1110 0.7784 2.1853 0.1375 0.3885 0.2691 0.1322 1.6870 0.4766 0.1134 2.0874 0.6304 8.7881 2.1610 8.0102 0.3516 20.1729 4.1428 29.7508 89.1010 7.4458 8.3639 16.2207 19.2179 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